# By using this file you agree to the legally binding terms of use found at # https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. # To request access to the AlphaFold 3 model parameters, follow the process set # out at https://github.com/google-deepmind/alphafold3. You may only use these if # received directly from Google. Use is subject to terms of use available at # https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. data_spkb22769 # _entry.id spkb22769 # loop_ _atom_type.symbol C N O S # loop_ _audit_author.name _audit_author.pdbx_ordinal "Google DeepMind" 1 "Isomorphic Labs" 2 # _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.4.5 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_smiles _chem_comp.pdbx_synonyms _chem_comp.type "C3 H7 N O2" 89.093 ALA y ALANINE C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 LEU y LEUCINE CC(C)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE C([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C5 H11 N O2" 117.146 VAL y VALINE CC(C)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" # _citation.book_publisher ? _citation.country UK _citation.id primary _citation.journal_full Nature _citation.journal_id_ASTM NATUAS _citation.journal_id_CSD 0006 _citation.journal_id_ISSN 0028-0836 _citation.journal_volume 630 _citation.page_first 493 _citation.page_last 500 _citation.pdbx_database_id_DOI 10.1038/s41586-024-07487-w _citation.pdbx_database_id_PubMed 38718835 _citation.title "Accurate structure prediction of biomolecular interactions with AlphaFold 3" _citation.year 2024 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary "Google DeepMind" 1 primary "Isomorphic Labs" 2 # _entity.id 1 _entity.pdbx_description . _entity.type polymer # _entity_poly.entity_id 1 _entity_poly.pdbx_strand_id A _entity_poly.type polypeptide(L) # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n MET 1 1 n ARG 2 1 n PHE 3 1 n SER 4 1 n ALA 5 1 n ALA 6 1 n THR 7 1 n VAL 8 1 n SER 9 1 n ALA 10 1 n LEU 11 1 n ALA 12 1 n MET 13 1 n ALA 14 1 n LEU 15 1 n THR 16 1 n VAL 17 1 n ALA 18 1 n ALA 19 # _ma_data.content_type "model coordinates" _ma_data.id 1 _ma_data.name Model # _ma_model_list.data_id 1 _ma_model_list.model_group_id 1 _ma_model_list.model_group_name "AlphaFold-beta-20231127 (3.0.0 @ 2025-07-08 02:15:43)" _ma_model_list.model_id 1 _ma_model_list.model_name "Top ranked model" _ma_model_list.model_type "Ab initio model" _ma_model_list.ordinal_id 1 # loop_ _ma_protocol_step.method_type _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id "coevolution MSA" 1 1 1 "template search" 2 1 2 modeling 3 1 3 # loop_ _ma_qa_metric.id _ma_qa_metric.mode _ma_qa_metric.name _ma_qa_metric.software_group_id _ma_qa_metric.type 1 global pLDDT 1 pLDDT 2 local pLDDT 1 pLDDT # _ma_qa_metric_global.metric_id 1 _ma_qa_metric_global.metric_value 93.35 _ma_qa_metric_global.model_id 1 _ma_qa_metric_global.ordinal_id 1 # loop_ _ma_qa_metric_local.label_asym_id _ma_qa_metric_local.label_comp_id _ma_qa_metric_local.label_seq_id _ma_qa_metric_local.metric_id _ma_qa_metric_local.metric_value _ma_qa_metric_local.model_id _ma_qa_metric_local.ordinal_id A MET 1 2 82.10 1 1 A ARG 2 2 83.57 1 2 A PHE 3 2 87.49 1 3 A SER 4 2 94.75 1 4 A ALA 5 2 97.22 1 5 A ALA 6 2 97.45 1 6 A THR 7 2 96.39 1 7 A VAL 8 2 97.41 1 8 A SER 9 2 95.91 1 9 A ALA 10 2 97.35 1 10 A LEU 11 2 95.64 1 11 A ALA 12 2 97.52 1 12 A MET 13 2 92.68 1 13 A ALA 14 2 97.93 1 14 A LEU 15 2 96.43 1 15 A THR 16 2 96.12 1 16 A VAL 17 2 96.12 1 17 A ALA 18 2 96.90 1 18 A ALA 19 2 91.81 1 19 # _ma_software_group.group_id 1 _ma_software_group.ordinal_id 1 _ma_software_group.software_id 1 # _ma_target_entity.data_id 1 _ma_target_entity.entity_id 1 _ma_target_entity.origin . # _ma_target_entity_instance.asym_id A _ma_target_entity_instance.details . _ma_target_entity_instance.entity_id 1 # loop_ _pdbx_data_usage.details _pdbx_data_usage.id _pdbx_data_usage.type _pdbx_data_usage.url ;Non-commercial use only, by using this file you agree to the terms of use found at https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. To request access to the AlphaFold 3 model parameters, follow the process set out at https://github.com/google-deepmind/alphafold3. You may only use these if received directly from Google. Use is subject to terms of use available at https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. ; 1 license https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md ;AlphaFold 3 and its output are not intended for, have not been validated for, and are not approved for clinical use. They are provided "as-is" without any warranty of any kind, whether expressed or implied. No warranty is given that use shall not infringe the rights of any third party. ; 2 disclaimer ? # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.hetero _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.seq_id A 1 1 n MET . 1 A 1 A 2 1 n ARG . 2 A 2 A 3 1 n PHE . 3 A 3 A 4 1 n SER . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n ALA . 6 A 6 A 7 1 n THR . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n SER . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n MET . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n THR . 16 A 16 A 17 1 n VAL . 17 A 17 A 18 1 n ALA . 18 A 18 A 19 1 n ALA . 19 A 19 # _software.classification other _software.date ? _software.description "Structure prediction" _software.name AlphaFold _software.pdbx_ordinal 1 _software.type package _software.version "AlphaFold-beta-20231127 (9ceee3b5f7825b611ab42eaad843248507ced2da1e745fa3b3d93c6c4ad3ca74)" # _struct_asym.entity_id 1 _struct_asym.id A # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . MET A 1 1 ? -13.464 1.253 4.260 1.00 87.31 1 A 1 ATOM 2 C CA . MET A 1 1 ? -12.588 0.726 3.196 1.00 87.87 1 A 1 ATOM 3 C C . MET A 1 1 ? -12.075 -0.666 3.560 1.00 89.84 1 A 1 ATOM 4 O O . MET A 1 1 ? -12.276 -1.138 4.675 1.00 87.05 1 A 1 ATOM 5 C CB . MET A 1 1 ? -11.394 1.661 2.991 1.00 83.87 1 A 1 ATOM 6 C CG . MET A 1 1 ? -11.832 3.025 2.486 1.00 79.74 1 A 1 ATOM 7 S SD . MET A 1 1 ? -10.437 4.133 2.239 1.00 75.83 1 A 1 ATOM 8 C CE . MET A 1 1 ? -11.295 5.583 1.651 1.00 65.26 1 A 1 ATOM 9 N N . ARG A 1 2 ? -11.424 -1.323 2.616 1.00 89.79 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -10.891 -2.668 2.842 1.00 93.26 2 A 1 ATOM 11 C C . ARG A 1 2 ? -9.452 -2.774 2.354 1.00 94.68 2 A 1 ATOM 12 O O . ARG A 1 2 ? -9.174 -3.435 1.359 1.00 92.45 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -11.766 -3.702 2.130 1.00 90.39 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -11.886 -3.418 0.643 1.00 84.15 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -12.640 -4.529 -0.057 1.00 83.79 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -12.618 -4.330 -1.508 1.00 77.05 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -13.109 -5.206 -2.371 1.00 76.54 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -13.671 -6.324 -1.948 1.00 68.47 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -13.028 -4.957 -3.666 1.00 68.74 2 A 1 ATOM 20 N N . PHE A 1 3 ? -8.524 -2.126 3.046 1.00 91.98 3 A 1 ATOM 21 C CA . PHE A 1 3 ? -7.112 -2.177 2.676 1.00 92.87 3 A 1 ATOM 22 C C . PHE A 1 3 ? -6.328 -2.979 3.701 1.00 95.28 3 A 1 ATOM 23 O O . PHE A 1 3 ? -6.467 -2.761 4.907 1.00 94.50 3 A 1 ATOM 24 C CB . PHE A 1 3 ? -6.537 -0.771 2.585 1.00 91.11 3 A 1 ATOM 25 C CG . PHE A 1 3 ? -7.028 -0.035 1.368 1.00 87.27 3 A 1 ATOM 26 C CD1 . PHE A 1 3 ? -6.493 -0.319 0.123 1.00 83.84 3 A 1 ATOM 27 C CD2 . PHE A 1 3 ? -8.016 0.928 1.476 1.00 82.77 3 A 1 ATOM 28 C CE1 . PHE A 1 3 ? -6.936 0.351 -1.004 1.00 81.43 3 A 1 ATOM 29 C CE2 . PHE A 1 3 ? -8.468 1.603 0.351 1.00 81.41 3 A 1 ATOM 30 C CZ . PHE A 1 3 ? -7.928 1.314 -0.890 1.00 79.90 3 A 1 ATOM 31 N N . SER A 1 4 ? -5.508 -3.907 3.220 1.00 96.48 4 A 1 ATOM 32 C CA . SER A 1 4 ? -4.699 -4.732 4.105 1.00 96.78 4 A 1 ATOM 33 C C . SER A 1 4 ? -3.501 -3.940 4.617 1.00 97.57 4 A 1 ATOM 34 O O . SER A 1 4 ? -3.166 -2.879 4.091 1.00 97.12 4 A 1 ATOM 35 C CB . SER A 1 4 ? -4.210 -5.974 3.363 1.00 95.01 4 A 1 ATOM 36 O OG . SER A 1 4 ? -3.394 -5.599 2.279 1.00 85.51 4 A 1 ATOM 37 N N . ALA A 1 5 ? -2.841 -4.469 5.636 1.00 96.97 5 A 1 ATOM 38 C CA . ALA A 1 5 ? -1.667 -3.814 6.211 1.00 97.41 5 A 1 ATOM 39 C C . ALA A 1 5 ? -0.582 -3.620 5.158 1.00 97.83 5 A 1 ATOM 40 O O . ALA A 1 5 ? 0.144 -2.625 5.175 1.00 97.37 5 A 1 ATOM 41 C CB . ALA A 1 5 ? -1.129 -4.655 7.362 1.00 96.54 5 A 1 ATOM 42 N N . ALA A 1 6 ? -0.474 -4.576 4.239 1.00 97.51 6 A 1 ATOM 43 C CA . ALA A 1 6 ? 0.525 -4.510 3.176 1.00 97.59 6 A 1 ATOM 44 C C . ALA A 1 6 ? 0.284 -3.306 2.272 1.00 97.93 6 A 1 ATOM 45 O O . ALA A 1 6 ? 1.227 -2.638 1.847 1.00 97.32 6 A 1 ATOM 46 C CB . ALA A 1 6 ? 0.488 -5.796 2.363 1.00 96.91 6 A 1 ATOM 47 N N . THR A 1 7 ? -0.974 -3.021 1.988 1.00 97.66 7 A 1 ATOM 48 C CA . THR A 1 7 ? -1.329 -1.892 1.130 1.00 97.66 7 A 1 ATOM 49 C C . THR A 1 7 ? -0.927 -0.572 1.778 1.00 97.86 7 A 1 ATOM 50 O O . THR A 1 7 ? -0.308 0.283 1.145 1.00 97.64 7 A 1 ATOM 51 C CB . THR A 1 7 ? -2.833 -1.879 0.853 1.00 97.29 7 A 1 ATOM 52 O OG1 . THR A 1 7 ? -3.215 -3.119 0.258 1.00 94.11 7 A 1 ATOM 53 C CG2 . THR A 1 7 ? -3.176 -0.741 -0.096 1.00 92.52 7 A 1 ATOM 54 N N . VAL A 1 8 ? -1.274 -0.402 3.036 1.00 98.13 8 A 1 ATOM 55 C CA . VAL A 1 8 ? -0.933 0.816 3.771 1.00 98.04 8 A 1 ATOM 56 C C . VAL A 1 8 ? 0.580 0.956 3.895 1.00 98.01 8 A 1 ATOM 57 O O . VAL A 1 8 ? 1.133 2.046 3.735 1.00 97.73 8 A 1 ATOM 58 C CB . VAL A 1 8 ? -1.572 0.802 5.162 1.00 97.68 8 A 1 ATOM 59 C CG1 . VAL A 1 8 ? -1.161 2.041 5.946 1.00 96.14 8 A 1 ATOM 60 C CG2 . VAL A 1 8 ? -3.085 0.731 5.033 1.00 96.11 8 A 1 ATOM 61 N N . SER A 1 9 ? 1.242 -0.147 4.174 1.00 98.07 9 A 1 ATOM 62 C CA . SER A 1 9 ? 2.697 -0.151 4.321 1.00 97.80 9 A 1 ATOM 63 C C . SER A 1 9 ? 3.377 0.232 3.011 1.00 97.86 9 A 1 ATOM 64 O O . SER A 1 9 ? 4.336 1.004 3.000 1.00 97.42 9 A 1 ATOM 65 C CB . SER A 1 9 ? 3.176 -1.532 4.759 1.00 97.20 9 A 1 ATOM 66 O OG . SER A 1 9 ? 4.578 -1.527 4.920 1.00 87.08 9 A 1 ATOM 67 N N . ALA A 1 10 ? 2.879 -0.300 1.898 1.00 97.48 10 A 1 ATOM 68 C CA . ALA A 1 10 ? 3.452 -0.014 0.584 1.00 97.41 10 A 1 ATOM 69 C C . ALA A 1 10 ? 3.338 1.474 0.250 1.00 97.78 10 A 1 ATOM 70 O O . ALA A 1 10 ? 4.286 2.083 -0.250 1.00 97.15 10 A 1 ATOM 71 C CB . ALA A 1 10 ? 2.743 -0.848 -0.479 1.00 96.93 10 A 1 ATOM 72 N N . LEU A 1 11 ? 2.191 2.058 0.537 1.00 97.67 11 A 1 ATOM 73 C CA . LEU A 1 11 ? 1.967 3.476 0.265 1.00 97.45 11 A 1 ATOM 74 C C . LEU A 1 11 ? 2.867 4.344 1.137 1.00 97.67 11 A 1 ATOM 75 O O . LEU A 1 11 ? 3.448 5.323 0.667 1.00 97.45 11 A 1 ATOM 76 C CB . LEU A 1 11 ? 0.500 3.821 0.530 1.00 97.16 11 A 1 ATOM 77 C CG . LEU A 1 11 ? -0.457 3.221 -0.497 1.00 93.46 11 A 1 ATOM 78 C CD1 . LEU A 1 11 ? -1.895 3.348 -0.017 1.00 91.96 11 A 1 ATOM 79 C CD2 . LEU A 1 11 ? -0.293 3.923 -1.840 1.00 92.30 11 A 1 ATOM 80 N N . ALA A 1 12 ? 2.982 3.984 2.396 1.00 97.61 12 A 1 ATOM 81 C CA . ALA A 1 12 ? 3.823 4.726 3.330 1.00 97.55 12 A 1 ATOM 82 C C . ALA A 1 12 ? 5.287 4.673 2.905 1.00 97.90 12 A 1 ATOM 83 O O . ALA A 1 12 ? 6.001 5.676 2.973 1.00 97.48 12 A 1 ATOM 84 C CB . ALA A 1 12 ? 3.663 4.151 4.732 1.00 97.06 12 A 1 ATOM 85 N N . MET A 1 13 ? 5.732 3.508 2.464 1.00 97.67 13 A 1 ATOM 86 C CA . MET A 1 13 ? 7.117 3.331 2.032 1.00 97.28 13 A 1 ATOM 87 C C . MET A 1 13 ? 7.413 4.179 0.797 1.00 97.73 13 A 1 ATOM 88 O O . MET A 1 13 ? 8.438 4.851 0.725 1.00 97.12 13 A 1 ATOM 89 C CB . MET A 1 13 ? 7.383 1.858 1.725 1.00 96.42 13 A 1 ATOM 90 C CG . MET A 1 13 ? 7.412 1.005 2.975 1.00 90.60 13 A 1 ATOM 91 S SD . MET A 1 13 ? 7.619 -0.753 2.616 1.00 85.82 13 A 1 ATOM 92 C CE . MET A 1 13 ? 9.310 -0.740 2.017 1.00 78.79 13 A 1 ATOM 93 N N . ALA A 1 14 ? 6.507 4.148 -0.170 1.00 98.00 14 A 1 ATOM 94 C CA . ALA A 1 14 ? 6.683 4.910 -1.405 1.00 97.98 14 A 1 ATOM 95 C C . ALA A 1 14 ? 6.741 6.412 -1.126 1.00 98.29 14 A 1 ATOM 96 O O . ALA A 1 14 ? 7.591 7.121 -1.670 1.00 97.81 14 A 1 ATOM 97 C CB . ALA A 1 14 ? 5.544 4.596 -2.370 1.00 97.57 14 A 1 ATOM 98 N N . LEU A 1 15 ? 5.851 6.896 -0.281 1.00 98.18 15 A 1 ATOM 99 C CA . LEU A 1 15 ? 5.798 8.319 0.053 1.00 98.08 15 A 1 ATOM 100 C C . LEU A 1 15 ? 7.007 8.744 0.877 1.00 98.31 15 A 1 ATOM 101 O O . LEU A 1 15 ? 7.582 9.809 0.649 1.00 97.78 15 A 1 ATOM 102 C CB . LEU A 1 15 ? 4.512 8.608 0.831 1.00 97.80 15 A 1 ATOM 103 C CG . LEU A 1 15 ? 3.249 8.474 -0.021 1.00 95.51 15 A 1 ATOM 104 C CD1 . LEU A 1 15 ? 2.013 8.494 0.865 1.00 93.18 15 A 1 ATOM 105 C CD2 . LEU A 1 15 ? 3.179 9.605 -1.040 1.00 92.63 15 A 1 ATOM 106 N N . THR A 1 16 ? 7.393 7.923 1.823 1.00 97.99 16 A 1 ATOM 107 C CA . THR A 1 16 ? 8.530 8.227 2.694 1.00 97.78 16 A 1 ATOM 108 C C . THR A 1 16 ? 9.839 8.241 1.909 1.00 97.98 16 A 1 ATOM 109 O O . THR A 1 16 ? 10.691 9.109 2.117 1.00 97.20 16 A 1 ATOM 110 C CB . THR A 1 16 ? 8.630 7.194 3.823 1.00 97.13 16 A 1 ATOM 111 O OG1 . THR A 1 16 ? 7.423 7.190 4.583 1.00 93.10 16 A 1 ATOM 112 C CG2 . THR A 1 16 ? 9.790 7.532 4.751 1.00 91.64 16 A 1 ATOM 113 N N . VAL A 1 17 ? 10.007 7.276 1.011 1.00 97.95 17 A 1 ATOM 114 C CA . VAL A 1 17 ? 11.230 7.184 0.212 1.00 97.71 17 A 1 ATOM 115 C C . VAL A 1 17 ? 11.289 8.294 -0.834 1.00 97.90 17 A 1 ATOM 116 O O . VAL A 1 17 ? 12.346 8.894 -1.060 1.00 97.16 17 A 1 ATOM 117 C CB . VAL A 1 17 ? 11.319 5.809 -0.476 1.00 96.67 17 A 1 ATOM 118 C CG1 . VAL A 1 17 ? 12.524 5.755 -1.409 1.00 92.53 17 A 1 ATOM 119 C CG2 . VAL A 1 17 ? 11.432 4.710 0.571 1.00 92.94 17 A 1 ATOM 120 N N . ALA A 1 18 ? 10.166 8.557 -1.489 1.00 97.25 18 A 1 ATOM 121 C CA . ALA A 1 18 ? 10.104 9.580 -2.534 1.00 97.02 18 A 1 ATOM 122 C C . ALA A 1 18 ? 10.162 10.993 -1.956 1.00 97.38 18 A 1 ATOM 123 O O . ALA A 1 18 ? 10.743 11.897 -2.558 1.00 96.70 18 A 1 ATOM 124 C CB . ALA A 1 18 ? 8.831 9.404 -3.356 1.00 96.17 18 A 1 ATOM 125 N N . ALA A 1 19 ? 9.554 11.191 -0.801 1.00 95.73 19 A 1 ATOM 126 C CA . ALA A 1 19 ? 9.508 12.503 -0.170 1.00 94.55 19 A 1 ATOM 127 C C . ALA A 1 19 ? 10.410 12.568 1.060 1.00 93.17 19 A 1 ATOM 128 O O . ALA A 1 19 ? 10.924 11.529 1.499 1.00 90.67 19 A 1 ATOM 129 C CB . ALA A 1 19 ? 8.068 12.833 0.211 1.00 92.07 19 A 1 ATOM 130 O OXT . ALA A 1 19 ? 10.572 13.680 1.615 1.00 84.70 19 A 1 #